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Author(s):   Tokmakov, I.V.; Lin, M.C.
Title:   Combined quantum chemical/RRKM-ME computational study of the phenyl plus ethylene, vinyl plus benzene, and H plus styrene reactions
Journal:   J. Phys. Chem. A
Volume:   108
Page(s):   9697 - 9714
Year:   2004
Reference type:   Journal article
Squib:   2004TOK/LIN9697-9714

Reaction:   C2H4 + Phenyl → Products
Reaction order:   2
Temperature:   250 - 2500 K
Rate expression:   7.32x10-19 [cm3/molecule s] (T/298 K)1.96 e8073 [J/mole]/RT
Category:  Theory
Data type:   Ab initio
Comments:   G2M(RCC5) (variant), weak collision master equation/RRKM analysis (addition channels) and transition state theory with Eckart tunneling corrections (abstraction channels), many detailed microscopic rate coefficients for individual processes, high level thermochem. Addition channels, complicated P and T dependent branching between formation of styrene/H and stabilization of C8H9.

View full bibliographic record.


Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
250 2.52E-17
300 1.89E-17
400 1.48E-17
500 1.41E-17
600 1.46E-17
700 1.56E-17
800 1.71E-17
900 1.88E-17
1000 2.07E-17
1100 2.29E-17
1200 2.52E-17
1300 2.77E-17
1400 3.04E-17
1500 3.32E-17
1600 3.62E-17
1700 3.94E-17
1800 4.26E-17
1900 4.61E-17
2000 4.97E-17
2100 5.34E-17
2200 5.73E-17
2300 6.13E-17
2400 6.55E-17
2500 6.98E-17